USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 32 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0556 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -66.446 -71.795 -33.762 1.00 0.00 N ATOM 8 CA PRO A 2 -67.281 -72.082 -34.959 1.00 0.00 C ATOM 9 C PRO A 2 -67.462 -73.582 -35.183 1.00 0.00 C ATOM 10 O PRO A 2 -66.786 -74.399 -34.556 1.00 0.00 O ATOM 11 CB PRO A 2 -66.509 -71.446 -36.127 1.00 0.00 C ATOM 12 CG PRO A 2 -65.270 -70.828 -35.550 1.00 0.00 C ATOM 13 CD PRO A 2 -65.456 -70.755 -34.035 1.00 0.00 C ATOM 0 HA PRO A 2 -68.289 -71.681 -34.851 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -66.253 -72.197 -36.874 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -67.118 -70.693 -36.627 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -64.392 -71.424 -35.800 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -65.109 -69.833 -35.965 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -64.521 -70.942 -33.506 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -65.809 -69.773 -33.721 1.00 0.00 H new ATOM 21 N THR A 3 -68.377 -73.935 -36.079 1.00 0.00 N ATOM 22 CA THR A 3 -68.638 -75.338 -36.378 1.00 0.00 C ATOM 23 C THR A 3 -67.817 -75.792 -37.580 1.00 0.00 C ATOM 24 O THR A 3 -67.673 -75.060 -38.558 1.00 0.00 O ATOM 25 CB THR A 3 -70.127 -75.543 -36.667 1.00 0.00 C ATOM 26 OG1 THR A 3 -70.771 -74.288 -36.622 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.742 -76.452 -35.604 1.00 0.00 C ATOM 0 H THR A 3 -68.947 -73.274 -36.608 1.00 0.00 H new ATOM 0 HA THR A 3 -68.351 -75.934 -35.511 1.00 0.00 H new ATOM 0 HB THR A 3 -70.249 -76.002 -37.648 1.00 0.00 H new ATOM 0 HG1 THR A 3 -71.726 -74.404 -36.807 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.802 -76.594 -35.815 1.00 0.00 H new ATOM 0 HG22 THR A 3 -70.237 -77.418 -35.615 1.00 0.00 H new ATOM 0 HG23 THR A 3 -70.626 -75.993 -34.622 1.00 0.00 H new ATOM 34 N THR A 4 -67.280 -77.006 -37.500 1.00 0.00 N ATOM 35 CA THR A 4 -66.474 -77.548 -38.587 1.00 0.00 C ATOM 36 C THR A 4 -67.291 -78.530 -39.421 1.00 0.00 C ATOM 37 O THR A 4 -68.299 -79.063 -38.958 1.00 0.00 O ATOM 38 CB THR A 4 -65.242 -78.256 -38.022 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.670 -79.249 -37.114 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.362 -77.252 -37.277 1.00 0.00 C ATOM 0 H THR A 4 -67.388 -77.629 -36.699 1.00 0.00 H new ATOM 0 HA THR A 4 -66.157 -76.723 -39.225 1.00 0.00 H new ATOM 0 HB THR A 4 -64.671 -78.702 -38.837 1.00 0.00 H new ATOM 0 HG1 THR A 4 -64.890 -79.713 -36.745 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.486 -77.763 -36.877 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.043 -76.468 -37.964 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.929 -76.809 -36.458 1.00 0.00 H new ATOM 47 N THR A 5 -66.849 -78.763 -40.653 1.00 0.00 N ATOM 48 CA THR A 5 -67.547 -79.685 -41.542 1.00 0.00 C ATOM 49 C THR A 5 -66.947 -81.083 -41.444 1.00 0.00 C ATOM 50 O THR A 5 -65.848 -81.264 -40.916 1.00 0.00 O ATOM 51 CB THR A 5 -67.454 -79.187 -42.987 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.347 -78.319 -43.094 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.723 -78.417 -43.352 1.00 0.00 C ATOM 0 H THR A 5 -66.018 -78.330 -41.056 1.00 0.00 H new ATOM 0 HA THR A 5 -68.593 -79.730 -41.239 1.00 0.00 H new ATOM 0 HB THR A 5 -67.340 -80.037 -43.660 1.00 0.00 H new ATOM 0 HG1 THR A 5 -66.274 -77.994 -44.016 1.00 0.00 H new ATOM 0 HG21 THR A 5 -68.652 -78.065 -44.381 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.588 -79.073 -43.252 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.836 -77.563 -42.683 1.00 0.00 H new ATOM 60 N PRO A 6 -67.647 -82.065 -41.941 1.00 0.00 N ATOM 61 CA PRO A 6 -67.189 -83.480 -41.920 1.00 0.00 C ATOM 62 C PRO A 6 -66.104 -83.746 -42.960 1.00 0.00 C ATOM 63 O PRO A 6 -66.359 -83.689 -44.163 1.00 0.00 O ATOM 64 CB PRO A 6 -68.453 -84.299 -42.229 1.00 0.00 C ATOM 65 CG PRO A 6 -69.576 -83.320 -42.409 1.00 0.00 C ATOM 66 CD PRO A 6 -68.955 -81.934 -42.579 1.00 0.00 C ATOM 0 HA PRO A 6 -66.741 -83.741 -40.961 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.315 -84.897 -43.130 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.672 -84.992 -41.417 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.176 -83.581 -43.281 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -70.242 -83.338 -41.547 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.863 -81.662 -43.630 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.559 -81.162 -42.101 1.00 0.00 H new